NdCoOs2C

High-Entropy Materials HEA

MP-ID: mp-3252453 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdCoOs2C

MP-ID

mp-3252453

Elements

Sites

Density

12.7155

g/cm³

Volume

155.57

Å³

Cell a

5.6373

Cell b

5.6373

Cell c

7.4163

α Angle

90.00

β Angle

90.00

γ Angle

138.69

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.81	5.2750	33.6	(1,-1,0)
20.66	4.2985	7.3	(1,-1,1)
23.91	3.7212	1.5	(1,0,0)
24.00	3.7081	4.8	(0,0,2)
26.80	3.3260	9.3	(1,0,1)
26.80	3.3260	9.3	(0,1,1)
29.44	3.0336	44.3	(1,-1,2)
34.03	2.6344	62.5	(2,-1,0)
34.03	2.6344	62.5	(1,-2,0)
34.14	2.6266	100.0	(1,0,2)
36.15	2.4850	39.2	(2,-2,1)
36.19	2.4824	8.8	(2,-1,1)
36.19	2.4824	8.8	(1,-2,1)
40.29	2.2385	40.2	(1,-1,3)
42.04	2.1493	16.3	(2,-2,2)
42.07	2.1476	10.5	(2,-1,2)
42.07	2.1476	10.5	(1,-2,2)
43.97	2.0591	65.4	(1,0,3)
45.62	1.9884	48.1	(1,1,0)
48.86	1.8639	3.9	(3,-2,0)
48.86	1.8639	3.9	(2,-3,0)
48.96	1.8606	2.3	(2,0,0)
48.96	1.8606	2.3	(0,2,0)
49.14	1.8541	7.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.18876

eV/atom

Energy/atom

-31.90275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9028

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

1.3156

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0755

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6723

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4767

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252453

Reference Citation

The crystal structure and related material properties of NdCoOs2C were obtained from the Materials Project database (MP-ID: mp-3252453, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_NdCoOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63728478
_cell_length_b   5.63728314
_cell_length_c   7.41625091
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.69267977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoOs2C
_chemical_formula_sum   'Nd2 Co2 Os4 C2'
_cell_volume   155.57235357
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.53671631  0.46328369  0.25000000  1.0
  Nd  Nd1  1  0.46328369  0.53671631  0.75000000  1.0
  Co  Co2  1  0.26858465  0.73141535  0.25000000  1.0
  Co  Co3  1  0.73141535  0.26858465  0.75000000  1.0
  Os  Os4  1  0.82465387  0.17534613  0.05855968  1.0
  Os  Os5  1  0.17534613  0.82465387  0.94144032  1.0
  Os  Os6  1  0.17534613  0.82465387  0.55855968  1.0
  Os  Os7  1  0.82465387  0.17534613  0.44144032  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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